CID 88887659

C10H11BO2 — CID 88887659

IUPAC—
SMILES[B]Cc1c(C)cccc1C(=O)OC
InChIInChI=1S/C10H11BO2/c1-7-4-3-5-8(9(7)6-11)10(12)13-2/h3-5H,6H2,1-2H3
InChIKeyDKWFATNRWHEKAM-UHFFFAOYSA-N
MW174.01 g/mol
LogP1.45
Rot. Bonds2

About CID 88887659

CID 88887659 (PubChem CID 88887659) has the molecular formula C10H11BO2 and a molecular weight of 174.01 g/mol.

Molecular Properties

Compound NameCID 88887659
PubChem CID88887659
Molecular FormulaC10H11BO2
Molecular Weight174.01 g/mol
Exact Mass174.09
IUPAC Name—
SMILES[B]Cc1c(C)cccc1C(=O)OC
InChIInChI=1S/C10H11BO2/c1-7-4-3-5-8(9(7)6-11)10(12)13-2/h3-5H,6H2,1-2H3
InChIKeyDKWFATNRWHEKAM-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.01
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
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dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[3-(3-bromophenyl)-3-oxopropyl]-3-methylbenzoate
CID 141425299
methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129

Frequently Asked Questions

What is the IUPAC name of CID 88887659?
The IUPAC name of CID 88887659 (CID 88887659) is not available.
What is the SMILES notation for CID 88887659?
The canonical SMILES for CID 88887659 is [B]Cc1c(C)cccc1C(=O)OC.
What is the InChIKey of CID 88887659?
The InChIKey is DKWFATNRWHEKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO2/c1-7-4-3-5-8(9(7)6-11)10(12)13-2/h3-5H,6H2,1-2H3.
What are the key properties of CID 88887659?
CID 88887659 has a molecular weight of 174.01 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88887659 is sourced from PubChem (CID 88887659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).